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Works (40)

Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models

2024-10-24 | Preprint
DOI: 10.26434/chemrxiv-2024-z29m3
Contributors: Jieyu Lu; Zhangde Song; Qiyuan Zhao; Yuanqi Du; Yirui Cao; Haojun Jia; Chenru Duan
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Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion

ACS Catalysis
2024-03-01 | Journal article
DOI: 10.1021/acscatal.3c05506
Contributors: Haojun Jia; Chenru Duan; Ilia Kevlishvili; Aditya Nandy; Mingjie Liu; Heather J. Kulik
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Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes

The Journal of Physical Chemistry A
2024-01-11 | Journal article
DOI: 10.1021/acs.jpca.3c07104
Contributors: Vyshnavi Vennelakanti; Irem B. Kilic; Gianmarco G. Terrones; Chenru Duan; Heather J. Kulik
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Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models

Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D3CP00258F
Contributors: Yael Cytter; Aditya Nandy; Chenru Duan; Heather J. Kulik
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Low-cost machine learning prediction of excited state properties of iridium-centered phosphors

Chemical Science
2023 | Journal article
DOI: 10.1039/D2SC06150C
Contributors: Gianmarco G. Terrones; Chenru Duan; Aditya Nandy; Heather J. Kulik
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Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model

Nature Computational Science
2023-12-15 | Journal article
DOI: 10.1038/s43588-023-00563-7
Contributors: Chenru Duan; Yuanqi Du; Haojun Jia; Heather J. Kulik
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Classification of Hemilabile Ligands Using Machine Learning

The Journal of Physical Chemistry Letters
2023-12-14 | Journal article
DOI: 10.1021/acs.jpclett.3c02828
Contributors: Ilia Kevlishvili; Chenru Duan; Heather J. Kulik
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Active Learning Exploration of Transition-Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores

JACS Au
2023-02-27 | Journal article
DOI: 10.1021/jacsau.2c00547
Contributors: Chenru Duan; Aditya Nandy; Gianmarco G. Terrones; David W. Kastner; Heather J. Kulik
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DFT-Based Multireference Diagnostics in the Solid State: Application to Metal–Organic Frameworks

Journal of Chemical Theory and Computation
2023-01-10 | Journal article
DOI: 10.1021/acs.jctc.2c01033
Contributors: Yeongsu Cho; Aditya Nandy; Chenru Duan; Heather J. Kulik
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Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Chemical Science
2022 | Journal article
DOI: 10.1039/D2SC00393G
Contributors: Chenru Duan; Daniel B. K. Chu; Aditya Nandy; Heather J. Kulik
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A transferable recommender approach for selecting the best density functional approximations in chemical discovery

Nature Computational Science
2022-12-22 | Journal article
DOI: 10.1038/s43588-022-00384-0
Contributors: Chenru Duan; Aditya Nandy; Ralf Meyer; Naveen Arunachalam; Heather J. Kulik
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Ligand additivity relationships enable efficient exploration of transition metal chemical space

The Journal of Chemical Physics
2022-11-14 | Journal article
DOI: 10.1063/5.0125700
Contributors: Naveen Arunachalam; Stefan Gugler; Michael G. Taylor; Chenru Duan; Aditya Nandy; Jon Paul Janet; Ralf Meyer; Jonas Oldenstaedt; Daniel B. K. Chu; Heather J. Kulik
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Exploiting Ligand Additivity for Transferable Machine Learning of Multireference Character across Known Transition Metal Complex Ligands

Journal of Chemical Theory and Computation
2022-08-09 | Journal article
DOI: 10.1021/acs.jctc.2c00468
Contributors: Chenru Duan; Adriana J. Ladera; Julian C.-L. Liu; Michael G. Taylor; Isuru R. Ariyarathna; Heather J. Kulik
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Machine Learning Models Predict Calculation Outcomes with the Transferability Necessary for Computational Catalysis

Journal of Chemical Theory and Computation
2022-07-12 | Journal article
DOI: 10.1021/acs.jctc.2c00331
Contributors: Chenru Duan; Aditya Nandy; Husain Adamji; Yuriy Roman-Leshkov; Heather J. Kulik
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Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery

Current Opinion in Chemical Engineering
2022-06 | Journal article
DOI: 10.1016/j.coche.2021.100778
Contributors: Aditya Nandy; Chenru Duan; Heather J Kulik
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New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts

JACS Au
2022-05-23 | Journal article
DOI: 10.1021/jacsau.2c00176
Contributors: Aditya Nandy; Chenru Duan; Conrad Goffinet; Heather J. Kulik
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Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry

The Journal of Chemical Physics
2022-05-14 | Journal article
DOI: 10.1063/5.0089460
Contributors: Akash Bajaj; Chenru Duan; Aditya Nandy; Michael G. Taylor; Heather J. Kulik
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Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations

The Journal of Chemical Physics
2022-05-14 | Journal article
DOI: 10.1063/5.0090128
Contributors: Isuru R. Ariyarathna; Chenru Duan; Heather J. Kulik
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Representations and strategies for transferable machine learning improve model performance in chemical discovery

The Journal of Chemical Physics
2022-02-21 | Journal article
DOI: 10.1063/5.0082964
Contributors: Daniel R. Harper; Aditya Nandy; Naveen Arunachalam; Chenru Duan; Jon Paul Janet; Heather J. Kulik
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Large-Scale Screening Reveals That Geometric Structure Matters More Than Electronic Structure in the Bioinspired Catalyst Design of Formate Dehydrogenase Mimics

ACS Catalysis
2022-01-07 | Journal article
DOI: 10.1021/acscatal.1c04624
Contributors: Mingjie Liu; Azadeh Nazemi; Michael G. Taylor; Aditya Nandy; Chenru Duan; Adam H. Steeves; Heather J. Kulik
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Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles

Chemical Science
2021 | Journal article
DOI: 10.1039/D1SC03701C
Contributors: Chenru Duan; Shuxin Chen; Michael G. Taylor; Fang Liu; Heather J. Kulik
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Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks

Journal of the American Chemical Society
2021-10-27 | Journal article
DOI: 10.1021/jacs.1c07217
Contributors: Aditya Nandy; Chenru Duan; Heather J. Kulik
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Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Chemical Reviews
2021-08-25 | Journal article
DOI: 10.1021/acs.chemrev.1c00347
Contributors: Aditya Nandy; Chenru Duan; Michael G. Taylor; Fang Liu; Adam H. Steeves; Heather J. Kulik
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Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery

The Journal of Physical Chemistry Letters
2021-05-20 | Journal article
DOI: 10.1021/acs.jpclett.1c00631
Contributors: Chenru Duan; Fang Liu; Aditya Nandy; Heather J. Kulik
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Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

Accounts of Chemical Research
2021-02-02 | Journal article
DOI: 10.1021/acs.accounts.0c00686
Contributors: Jon Paul Janet; Chenru Duan; Aditya Nandy; Fang Liu; Heather J. Kulik
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Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening

The Journal of Physical Chemistry Letters
2020-10-01 | Journal article
DOI: 10.1021/acs.jpclett.0c02288
Contributors: Fang Liu; Chenru Duan; Heather J. Kulik
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Semi-supervised Machine Learning Enables the Robust Detection of Multireference Character at Low Cost

The Journal of Physical Chemistry Letters
2020-08-20 | Journal article
DOI: 10.1021/acs.jpclett.0c02018
Contributors: Chenru Duan; Fang Liu; Aditya Nandy; Heather J. Kulik
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Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics

Journal of Chemical Theory and Computation
2020-07-14 | Journal article
DOI: 10.1021/acs.jctc.0c00358
Contributors: Chenru Duan; Fang Liu; Aditya Nandy; Heather J. Kulik
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Unusual Transport Properties with Noncommutative System–Bath Coupling Operators

The Journal of Physical Chemistry Letters
2020-05-21 | Journal article
DOI: 10.1021/acs.jpclett.0c00985
Contributors: Chenru Duan; Chang-Yu Hsieh; Junjie Liu; Jianlan Wu; Jianshu Cao
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Seeing Is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

The Journal of Physical Chemistry A
2020-04-23 | Journal article
DOI: 10.1021/acs.jpca.0c01458
Contributors: Michael G. Taylor; Tzuhsiung Yang; Sean Lin; Aditya Nandy; Jon Paul Janet; Chenru Duan; Heather J. Kulik
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Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

ACS Central Science
2020-04-22 | Journal article
DOI: 10.1021/acscentsci.0c00026
Contributors: Jon Paul Janet; Sahasrajit Ramesh; Chenru Duan; Heather J. Kulik
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A quantitative uncertainty metric controls error in neural network-driven chemical discovery

Chemical Science
2019 | Journal article
DOI: 10.1039/C9SC02298H
Contributors: Jon Paul Janet; Chenru Duan; Tzuhsiung Yang; Aditya Nandy; Heather J. Kulik
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Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal–Oxo Intermediate Formation

ACS Catalysis
2019-09-06 | Journal article
DOI: 10.1021/acscatal.9b02165
Contributors: Aditya Nandy; Jiazhou Zhu; Jon Paul Janet; Chenru Duan; Rachel B. Getman; Heather J. Kulik
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Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry

Inorganic Chemistry
2019-08-19 | Journal article
DOI: 10.1021/acs.inorgchem.9b00109
Contributors: Jon Paul Janet; Fang Liu; Aditya Nandy; Chenru Duan; Tzuhsiung Yang; Sean Lin; Heather J. Kulik
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A Nonequilibrium Variational Polaron Theory to Study Quantum Heat Transport

The Journal of Physical Chemistry C
2019-07-18 | Journal article
DOI: 10.1021/acs.jpcc.9b05607
Contributors: ChangYu Hsieh; Junjie Liu; Chenru Duan; Jianshu Cao
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Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Journal of Chemical Theory and Computation
2019-04-09 | Journal article
DOI: 10.1021/acs.jctc.9b00057
Contributors: Chenru Duan; Jon Paul Janet; Fang Liu; Aditya Nandy; Heather J. Kulik
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Dynamical scaling in the Ohmic spin-boson model studied by extended hierarchical equations of motion

The Journal of Chemical Physics
2019-02-28 | Journal article
DOI: 10.1063/1.5085871
Contributors: Qianlong Wang; Zhihao Gong; Chenru Duan; Zhoufei Tang; Jianlan Wu
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Strategies and Software for Machine Learning Accelerated Discovery in Transition Metal Chemistry

Industrial & Engineering Chemistry Research
2018-10-09 | Journal article
DOI: 10.1021/acs.iecr.8b04015
Part of ISSN: 0888-5885
Contributors: Aditya Nandy; Chenru Duan; Jon Paul Janet; Stefan Gugler; Heather J. Kulik
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Zero-temperature localization in a sub-Ohmic spin-boson model investigated by an extended hierarchy equation of motion

Phys. Rev. B
2017 | Journal article
DOI: 10.1103/PhysRevB.95.214308
Source: Self-asserted source
Chenru Duan

The study of an extended hierarchy equation of motion in the spin-boson model: The cutoff function of the sub-Ohmic spectral density

The Journal of Chemical Physics
2017-10-28 | Journal article
DOI: 10.1063/1.4997669
Contributors: Chenru Duan; Qianlong Wang; Zhoufei Tang; Jianlan Wu
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Peer review (13 reviews for 9 publications/grants)

Review activity for Computational materials science. (1)
Review activity for Israel journal of chemistry. (1)
Review activity for Journal of chemical information and modeling. (1)
Review activity for Journal of chemical theory and computation : (1)
Review activity for MRS bulletin. (2)
Review activity for Nature communications (2)
Review activity for Nature computational science. (1)
Review activity for npj computational materials. (3)
Review activity for The journal of physical chemistry letters. (1)
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